2-phenyl-4-(1-phenyl-1H-pyrazol-3-yl)-8-(thiophen-2-yl)quinoline

ID: ALA4779028

Chembl Id: CHEMBL4779028

PubChem CID: 162661162

Max Phase: Preclinical

Molecular Formula: C28H19N3S

Molecular Weight: 429.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cc(-c3ccn(-c4ccccc4)n3)c3cccc(-c4cccs4)c3n2)cc1

Standard InChI:  InChI=1S/C28H19N3S/c1-3-9-20(10-4-1)26-19-24(25-16-17-31(30-25)21-11-5-2-6-12-21)22-13-7-14-23(28(22)29-26)27-15-8-18-32-27/h1-19H

Standard InChI Key:  BZGVVMSQIKFNIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779028

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.55

Molecular Weight (Monoisotopic): 429.1300

AlogP: 7.48

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.06

CX LogP: 7.71

CX LogD: 7.71

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.58

References

1. Bum-Erdene K,Liu D,Xu D,Ghozayel MK,Meroueh SO.  (2021)  Design and Synthesis of Fragment Derivatives with a Unique Inhibition Mechanism of the uPAR·uPA Interaction.,  12  (1): [PMID:33488965] [10.1021/acsmedchemlett.0c00422]

Source

Source(1):

• Scientific Literature